ACCESSION: MSBNK-UFZ-WANA051203B085PH
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Citalopram
CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁FN₂O
CH$EXACT_MASS: 324.163791512
CH$SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 59729-33-8
CH$LINK: CHEBI 3723
CH$LINK: KEGG C07572
CH$LINK: PUBCHEM CID:2771
CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2669
CH$LINK: COMPTOX DTXSID8022826

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min

MS$FOCUSED_ION: BASE_PEAK 325.1724
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-004i-0009000000-94b5bda139478f5e930f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.045 C7H6F+ 1 109.0448 1.45
  262.1028 C18H13FN+ 1 262.1027 0.73
  280.1138 C18H15FNO+ 1 280.1132 1.99
  325.1713 C20H22FN2O+ 1 325.1711 0.66
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  109.045 20049.1 11
  262.1028 42680.7 24
  280.1138 13335.1 7
  325.1713 1719744.5 999
//